Electrostatically embedded m olecules‐in‐molecules approach and its application to molecular clusters

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

(2019) Jie Liu et al.   Journal of Physical Chemistry Letters

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach

(2018) Bishnu Thapa et al.   Journal of Chemical Theory and Computation

Structures and infrared spectroscopy of large sized protonated ammonia clusters

(2018) Alhadji Malloum et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions

(2018) Sibali Debnath et al.   Journal of Chemical Theory and Computation

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

(2017) Dandan Yuan et al.   Journal of Chemical Theory and Computation

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Understanding the many-body expansion for large systems. II. Accuracy considerations

(2016) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor

(2015) Arjun Saha et al.   Journal of Chemical Theory and Computation

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20

(2014) Kedong Wang et al.   Journal of Chemical Theory and Computation

Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

(2014) Joachim Friedrich et al.   Journal of Physical Chemistry Letters

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

(2013) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters

(2013) Arjun Saha et al.   Journal of Chemical Theory and Computation

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)n= 3 − 10, 16, 17

(2011) Desiree M. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n,n= 3–10

(2011) Desiree M. Bates et al.   Journal of Chemical Theory and Computation

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach

(2010) Zhen Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

(2009) Hannah R. Leverentz et al.   Journal of Chemical Theory and Computation